(5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid

C14H29O5P — CID 87066118

IUPAC(5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid
SMILESCC(CC(C)(C)C)CP(=O)(O)CCCC(=O)C(O)CO
InChIInChI=1S/C14H29O5P/c1-11(8-14(2,3)4)10-20(18,19)7-5-6-12(16)13(17)9-15/h11,13,15,17H,5-10H2,1-4H3,(H,18,19)
InChIKeyNRHBMAUDPXFECP-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.03
Rot. Bonds9

About (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid

(5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid (PubChem CID 87066118) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid.

Molecular Properties

Compound Name(5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid
PubChem CID87066118
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Name(5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid
SMILESCC(CC(C)(C)C)CP(=O)(O)CCCC(=O)C(O)CO
InChIInChI=1S/C14H29O5P/c1-11(8-14(2,3)4)10-20(18,19)7-5-6-12(16)13(17)9-15/h11,13,15,17H,5-10H2,1-4H3,(H,18,19)
InChIKeyNRHBMAUDPXFECP-UHFFFAOYSA-N
XLogP2.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid?
The IUPAC name of (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid (CID 87066118) is (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid.
What is the SMILES notation for (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid?
The canonical SMILES for (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid is CC(CC(C)(C)C)CP(=O)(O)CCCC(=O)C(O)CO.
What is the InChIKey of (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid?
The InChIKey is NRHBMAUDPXFECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O5P/c1-11(8-14(2,3)4)10-20(18,19)7-5-6-12(16)13(17)9-15/h11,13,15,17H,5-10H2,1-4H3,(H,18,19).
What are the key properties of (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid?
(5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid has a molecular weight of 308.36 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dihydroxy-4-oxohexyl)-(2,4,4-trimethylpentyl)phosphinic acid is sourced from PubChem (CID 87066118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).